2-(5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-methyl-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase编号: 494164
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(nc(nn1CCO)C)c1cc(Cn2nc(cc2C)C)ccc1
• Canonical SMILES: OCCn1nc(nc1c1cccc(c1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C17H21N5O/c1-12-9-13(2)22(19-12)11-15-5-4-6-16(10-15)17-18-14(3)20-21(17)7-8-23/h4-6,9-10,23H,7-8,11H2,1-3H3
• InChIKey: GXSDDPZGXSETPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-methyl-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(5-{3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-methyl-1,2,4-triazol-1-yl)ethanol
• 别名: 2-(5-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-methyl-1H-1,2,4-triazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.38539
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9675325
• LogD (pH = 7.4): 1.9703386
• Log P: 1.9703746
• 摩尔折射率: 123.411 cm^3
• 极化性: 34.187416 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.91
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 5